3-ethyl-3-azabicyclo[3.1.1]heptan-6-one

• ChemBase ID: 281961
• Molecular Formular: C8H13NO
• Molecular Mass: 139.19492
• Monoisotopic Mass: 139.09971404
• SMILES: C12C(=O)C(C1)CN(C2)CC
• Canonical SMILES: CCN1CC2CC(C1)C2=O
• InChI: InChI=1S/C8H13NO/c1-2-9-4-6-3-7(5-9)8(6)10/h6-7H,2-5H2,1H3
• InChIKey: DPOXVLYGMKIJAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-3-azabicyclo[3.1.1]heptan-6-one
• IUPAC Traditional name: 3-ethyl-3-azabicyclo[3.1.1]heptan-6-one
• Synonyms: 3-ethyl-3-azabicyclo[3.1.1]heptan-6-one

Database IDs

• MDL Number: MFCD19442709
• PubChem SID: 180667492
• PubChem CID: 47003623

CALCULATED PROPERTIES

• Acid pKa: 17.388426
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.0972357
• LogD (pH = 7.4): -0.33394116
• Log P: 0.7076187
• Molar Refractivity: 39.9579 cm^3
• Polarizability: 15.604945 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.388

Product Information

• Purity: 95%